2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid

C16H16BrNO2 — CID 103244811

IUPAC2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNCc2ccccc2Br)cc1
InChIInChI=1S/C16H16BrNO2/c17-15-4-2-1-3-14(15)11-18-10-13-7-5-12(6-8-13)9-16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKeyCIJPYTNWOIJDML-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.37
Rot. Bonds6

About 2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid

2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid (PubChem CID 103244811) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid
PubChem CID103244811
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNCc2ccccc2Br)cc1
InChIInChI=1S/C16H16BrNO2/c17-15-4-2-1-3-14(15)11-18-10-13-7-5-12(6-8-13)9-16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKeyCIJPYTNWOIJDML-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]acetic acid
CID 103239796
N-[(2-bromophenyl)methyl]-1-(4-iodophenyl)methanamine
CID 65476357
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]acetic acid
CID 103268485
N-[(2-bromophenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 61401469
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
4-[[(2-bromophenyl)methylamino]methyl]-N,N-dimethylaniline
CID 28679649
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
2-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]acetic acid
CID 103236241
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]acetic acid
CID 103248717
2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid
CID 63644952
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid (CID 103244811) is 2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNCc2ccccc2Br)cc1.
What is the InChIKey of 2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid?
The InChIKey is CIJPYTNWOIJDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-15-4-2-1-3-14(15)11-18-10-13-7-5-12(6-8-13)9-16(19)20/h1-8,18H,9-11H2,(H,19,20).
What are the key properties of 2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid?
2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid has a molecular weight of 334.21 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 103244811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).